GENERAL INFO

Title: 000148313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -921.443512167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7131 2.6316 2.9297 4.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1270 -124.1380 -122.3039 -1.1647 8.1762 2.0592

JOB |

Energies

Energy Value Units
SCF Done: -921.443511991 Eh
Zero-point correction 0.324732 Eh
Thermal correction to Energy 0.345372 Eh
Thermal correction to Enthalpy 0.346317 Eh
Thermal correction to Gibbs Free Energy 0.273639 Eh
Sum of electronic and zero-point Energies -921.118780 Eh
Sum of electronic and thermal Energies -921.098140 Eh
Sum of electronic and thermal Enthalpies -921.097195 Eh
Sum of electronic and thermal Free Energies -921.169873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9133 2.4704 -2.9461 4.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8766 -124.1823 -122.4230 1.8568 7.6972 -2.0666

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